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All results from a given calculation for CHONH2 (formamide)

using model chemistry: HSEh1PBE/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes Planar 1A'
1 2 no Non-Planar 1A

Conformer 1 (Planar)

Jump to S1C2
Energy calculated at HSEh1PBE/6-311G**
 hartrees
Energy at 0K-169.767046
Energy at 298.15K-169.770772
HF Energy-169.767046
Nuclear repulsion energy71.433734
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at HSEh1PBE/6-311G**
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 3764 3615 43.08      
2 A' 3621 3478 34.18      
3 A' 2949 2832 116.60      
4 A' 1852 1778 401.81      
5 A' 1625 1560 74.29      
6 A' 1426 1369 5.20      
7 A' 1286 1235 98.96      
8 A' 1065 1022 2.61      
9 A' 569 546 12.12      
10 A" 1056 1014 0.71      
11 A" 657 631 20.84      
12 A" 233 224 232.42      

Unscaled Zero Point Vibrational Energy (zpe) 10050.5 cm-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 9652.5 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at HSEh1PBE/6-311G**
ABC
2.47390 0.38089 0.33007

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.417 0.000
O2 1.193 0.239 0.000
N3 -0.933 -0.565 0.000
H4 -0.460 1.425 0.000
H5 -0.632 -1.526 0.000
H6 -1.916 -0.358 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20591.35501.10832.04312.0665
O21.20592.27352.03402.53913.1655
N31.35502.27352.04631.00681.0041
H41.10832.03402.04632.95642.3020
H52.04312.53911.00682.95641.7358
H62.06653.16551.00412.30201.7358

picture of formamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.043 C1 N3 H6 121.607
O2 C1 N3 125.083 O2 C1 H4 122.967
N3 C1 H4 111.950 H5 N3 H6 119.351
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.263      
2 O -0.357      
3 N -0.440      
4 H 0.064      
5 H 0.237      
6 H 0.233      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.813 -0.742 0.000 3.884
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.906 -0.103 0.000
y -0.103 -14.671 0.000
z 0.000 0.000 -18.552
Traceless
 xyz
x -1.295 -0.103 0.000
y -0.103 3.558 0.000
z 0.000 0.000 -2.263
Polar
3z2-r2-4.526
x2-y2-3.235
xy-0.103
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.243 0.256 0.000
y 0.256 3.412 0.000
z 0.000 0.000 1.792


<r2> (average value of r2) Å2
<r2> 40.634
(<r2>)1/2 6.375

Conformer 2 (Non-Planar)

Jump to S1C1
Energy calculated at HSEh1PBE/6-311G**
 hartrees
Energy at 0K-169.767045
Energy at 298.15K-169.770766
HF Energy-169.767045
Nuclear repulsion energy71.434123
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at HSEh1PBE/6-311G**
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A 3764 3615 43.16      
2 A 3621 3478 34.15      
3 A 2950 2833 116.53      
4 A 1851 1778 401.70      
5 A 1624 1560 74.26      
6 A 1425 1369 5.19      
7 A 1286 1235 98.84      
8 A 1065 1022 2.60      
9 A 1057 1015 0.71      
10 A 658 632 21.06      
11 A 569 546 12.14      
12 A 229 220 232.07      

Unscaled Zero Point Vibrational Energy (zpe) 10049.2 cm-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 9651.3 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at HSEh1PBE/6-311G**
ABC
2.47348 0.38092 0.33009

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.162 0.384 0.000
O2 1.192 -0.244 0.000
N3 -1.080 -0.157 -0.000
H4 0.132 1.492 0.000
H5 -1.176 -1.159 0.001
H6 -1.904 0.417 0.001

Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C11.20601.35491.10832.04282.0664
O21.20602.27342.03392.53853.1655
N31.35492.27342.04641.00691.0041
H41.10832.03392.04642.95632.3024
H52.04282.53851.00692.95631.7361
H62.06643.16551.00412.30241.7361

picture of formamide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.012 C1 N3 H6 121.610
O2 C1 N3 125.075 O2 C1 H4 122.951
N3 C1 H4 111.975 H5 N3 H6 119.378
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.263      
2 O -0.357      
3 N -0.440      
4 H 0.064      
5 H 0.237      
6 H 0.233      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.801 0.802 0.003 3.885
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.490 1.088 -0.005
y 1.088 -15.087 -0.001
z -0.005 -0.001 -18.552
Traceless
 xyz
x -0.671 1.088 -0.005
y 1.088 2.934 -0.001
z -0.005 -0.001 -2.263
Polar
3z2-r2-4.526
x2-y2-2.403
xy1.088
xz-0.005
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.301 -0.120 0.000
y -0.120 3.354 0.000
z 0.000 0.000 1.791


<r2> (average value of r2) Å2
<r2> 40.632
(<r2>)1/2 6.374